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用基于密度泛函理论的第一性原理研究软质聚氨酯分子中2,6-二异氰酸甲苯酯基对异辛烷的吸附。电性分析得知偶极矩-偶极矩相互作用力较弱,但色散力较强,吸附剂对吸附质的诱导力较强:苯环甲基正上方位吸附构型1的AU为-7.4 kJ/mol,为最稳定吸附构型;△H介于(-9.9~5.8)kJ/mol,说明吸附放热且为物理吸附;△S介于(-0.120~-0.075)kJ/mol,表明吸附后系统自由度减少。吸附后分子间键长介于(2.618~12.966)A,可推断该吸附中的次级键为范德华力作用。从频率光谱图中可观察到振动频率分别为1505.50 cm~(-1)、3023.42 cm~(-1),红外强度分别为207.7190×10~(-40)esucm~2、14.2046×10~(-40)esucm~2等多个红外吸收峰出现,以及振动频率分别为1400.86 cm~(-1)、1743.89 cm~(-1),红外强度分别为3.6874×10~(-40)esucm~2、366.6536×10~(-40)esucm~2等多个红外吸收峰消失。
Adsorption of 2,6-diisocyanatomethyl isooctane on soft polyurethane molecules was investigated by first principles based on density functional theory. Electrochemical analysis showed that the dipole moment - dipole moment interaction is weak, but the dispersive force is strong, and the adsorbent has a strong inducement on the adsorbate: 7.4 kJ / mol, the most stable adsorption configuration; ΔH between (-9.9 ~ 5.8) kJ / mol, indicating that the adsorption is exothermic and physical adsorption; ΔS between (-0.120 ~ -0.075) kJ / mol, It shows that the degree of freedom of the system decreases after adsorption. After adsorption, the intermolecular bond length is between (2.618 ~ 12.966) A, and it can be inferred that the secondary bond in this adsorption is van der Waals forces. From the frequency spectra, the vibrational frequencies were observed to be 1505.50 cm -1 and 3023.42 cm -1, respectively. The infrared intensities were 207.7190 × 10 ~ (-40) esucm ~ 2 and 14.2046 × 10 ~ (- 40) esucm ~ 2, and their vibrational frequencies were 1400.86 cm -1 and 1743.89 cm -1, respectively. The infrared intensities were 3.6874 × 10 ~ (-40) esucm ~ 2, 366.6536 × 10 ~ (-40) esucm ~ 2 and many other infrared absorption peaks disappear.